高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (8): 1468.doi: 10.7503/cjcu20160307
收稿日期:
2016-05-03
出版日期:
2016-07-19
发布日期:
2016-07-19
作者简介:
联系人简介: 宫利东, 男, 博士, 教授, 主要从事理论与计算化学研究. E-mail:
基金资助:
YU Yongbo, LIU Cui, GONG Lidong*()
Received:
2016-05-03
Online:
2016-07-19
Published:
2016-07-19
Contact:
GONG Lidong
E-mail:gongjw@lnnu.edu.cn
Supported by:
摘要:
采用从头算方法(ab initio)和原子-键电负性均衡浮动电荷分子力场方法(ABEEMσπ/MM), 对甲醇团簇(CH3OH)n(n=3~12)和[Na(CH3OH)n]+(n=3~6)体系的结构、 电荷分布和结合能进行研究. 依据从头算结果构建上述体系的ABEEMσπ/MM浮动电荷势能函数, 并确定相关参数. 结果表明, ABEEMσπ/MM所获得的结构和结合能等均优于OPLS/AA力场, 并与从头算结果相符, 其中键长的平均绝对偏差(AAD)小于0.004 nm, 键长、 键角和结合能的相对均方根偏差(RRMSD)分别小于3.8%, 1.7%和6.8%; 电荷分布与从头算结果的线性相关系数均大于0.99.
中图分类号:
TrendMD:
于泳博, 刘翠, 宫利东. 从头算和ABEEMσπ/MM对(CH3OH)n(n=3~12)和[Na(CH3OH)n]+(n=3~6)体系的研究. 高等学校化学学报, 2016, 37(8): 1468.
YU Yongbo,LIU Cui,GONG Lidong. Studies of (CH3OH)n(n=3—12) and [Na(CH3OH)n]+(n=3—6)via ab initio and ABEEMσπ/MM†. Chem. J. Chinese Universities, 2016, 37(8): 1468.
Code | χ* | 2η* | σ | ε |
---|---|---|---|---|
C | 3.150 | 4.700 | 3.500 | 0.066 |
H(—H3C) | 2.455 | 13.038 | 2.500 | 0.030 |
O | 3.300 | 4.327 | 3.120 | 0.170 |
H(—HO) | 2.060 | 6.300 | 1.450 | 0.010 |
σ(C—H) | 6.010 | 42.350 | ||
σ(C—O) | 6.920 | 49.780 | ||
σ(O—H) | 6.050 | 62.180 | ||
Olp | 4.035 | 5.730 | ||
Na+ | 8.101 | 14.510 | 3.330 | 0.003 |
Table 1 ABEEMσπ/MM parameters(χ*, 2η*, σ, ε) of (CH3OH)n and Na+(CH3OH)n
Code | χ* | 2η* | σ | ε |
---|---|---|---|---|
C | 3.150 | 4.700 | 3.500 | 0.066 |
H(—H3C) | 2.455 | 13.038 | 2.500 | 0.030 |
O | 3.300 | 4.327 | 3.120 | 0.170 |
H(—HO) | 2.060 | 6.300 | 1.450 | 0.010 |
σ(C—H) | 6.010 | 42.350 | ||
σ(C—O) | 6.920 | 49.780 | ||
σ(O—H) | 6.050 | 62.180 | ||
Olp | 4.035 | 5.730 | ||
Na+ | 8.101 | 14.510 | 3.330 | 0.003 |
Interaction site | A | B | C | D |
---|---|---|---|---|
lp of O in methanol and H | 0.5509 | 0.0462 | 1.12963 | 0.01638 |
lp of O in methanol and Na+ | 0.8660 | 0.2220 | 1.83031 | 0.02248 |
Table 2 Parameters of klp,H
Interaction site | A | B | C | D |
---|---|---|---|---|
lp of O in methanol and H | 0.5509 | 0.0462 | 1.12963 | 0.01638 |
lp of O in methanol and Na+ | 0.8660 | 0.2220 | 1.83031 | 0.02248 |
n | ROH/nm | RO…H/nm | ||||||
---|---|---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | |
3 | 0.0978 | 0.0947 | 0.0967 | 0.0984 | 0.1883 | 0.1897 | 0.1838 | |
4 | 0.0986 | 0.0950 | 0.0972 | 0.0991 | 0.1740 | 0.1772 | 0.1759 | |
5 | 0.0988 | 0.0950 | 0.0973 | 0.0991 | 0.1706 | 0.1741 | 0.1758 | |
6 | 0.0989 | 0.0948 | 0.0973 | 0.0990 | 0.1694 | 0.1731 | 0.1780 | |
AAD | 0.0036 | 0.0014 | 0.0004 | 0.0030 | 0.0051 | |||
RRMSD | 3.72% | 1.43% | 0.43% | 1.76% | 3.18% | |||
n | RO…O/nm | ∠O1—H1—O2/(°) | ||||||
QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | |
3 | 0.2775 | 0.2812 | 0.2747 | 0.2799 | 150.24 | 150.93 | 155.37 | 153.00 |
4 | 0.2712 | 0.2709 | 0.2719 | 0.2754 | 168.12 | 168.11 | 168.56 | 168.70 |
5 | 0.2692 | 0.2690 | 0.2728 | 0.2752 | 175.65 | 175.62 | 174.45 | 174.50 |
6 | 0.2681 | 0.2679 | 0.2751 | 0.2752 | 176.71 | 176.63 | 176.63 | 176.70 |
AAD | 0.0011 | 0.0035 | 0.0049 | 0.20 | 1.71 | 1.13 | ||
RRMSD | 0.68% | 1.54% | 1.93% | 0.21% | 1.57% | 0.91% |
Table 3 ROH, RO…H, RO…O and ∠O1—H1—O2 of cyclic (CH3OH)n(n=3—6)
n | ROH/nm | RO…H/nm | ||||||
---|---|---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | |
3 | 0.0978 | 0.0947 | 0.0967 | 0.0984 | 0.1883 | 0.1897 | 0.1838 | |
4 | 0.0986 | 0.0950 | 0.0972 | 0.0991 | 0.1740 | 0.1772 | 0.1759 | |
5 | 0.0988 | 0.0950 | 0.0973 | 0.0991 | 0.1706 | 0.1741 | 0.1758 | |
6 | 0.0989 | 0.0948 | 0.0973 | 0.0990 | 0.1694 | 0.1731 | 0.1780 | |
AAD | 0.0036 | 0.0014 | 0.0004 | 0.0030 | 0.0051 | |||
RRMSD | 3.72% | 1.43% | 0.43% | 1.76% | 3.18% | |||
n | RO…O/nm | ∠O1—H1—O2/(°) | ||||||
QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | QMa | ABEEMσπ/MM | OPLS/AAb | ONIOMc | |
3 | 0.2775 | 0.2812 | 0.2747 | 0.2799 | 150.24 | 150.93 | 155.37 | 153.00 |
4 | 0.2712 | 0.2709 | 0.2719 | 0.2754 | 168.12 | 168.11 | 168.56 | 168.70 |
5 | 0.2692 | 0.2690 | 0.2728 | 0.2752 | 175.65 | 175.62 | 174.45 | 174.50 |
6 | 0.2681 | 0.2679 | 0.2751 | 0.2752 | 176.71 | 176.63 | 176.63 | 176.70 |
AAD | 0.0011 | 0.0035 | 0.0049 | 0.20 | 1.71 | 1.13 | ||
RRMSD | 0.68% | 1.54% | 1.93% | 0.21% | 1.57% | 0.91% |
n | Δ | |||||
---|---|---|---|---|---|---|
QMb | ABEEMσπ/MM | OPLS/AAc | Cluster approach ad | Cluster approach bd | PHH3e | |
3 | 61.24 | 63.41 | 55.05 | 64.83 | 66.92 | 59.11 |
4 | 112.11 | 115.41 | 89.70 | 124.98 | 131.88 | 98.27 |
5 | 151.57 | 169.50 | 146.72 | 174.52 | 186.51 | 132.30 |
6 | 188.85 | 189.35 | 215.77 | 221.08 | 237.76 | |
AAD | 5.97 | 15.09 | 17.91 | 27.32 | ||
RRMSD | 6.71% | 13.11% | 15.25% | 23.20% |
Table 4 Binding energy(ΔEn) of cyclic methanol cluster(CH3OH)n(n=3—6) applied by MP2, ABEEMσπ/MM, OPLS/AA, PHH3 and cluster approaches
n | Δ | |||||
---|---|---|---|---|---|---|
QMb | ABEEMσπ/MM | OPLS/AAc | Cluster approach ad | Cluster approach bd | PHH3e | |
3 | 61.24 | 63.41 | 55.05 | 64.83 | 66.92 | 59.11 |
4 | 112.11 | 115.41 | 89.70 | 124.98 | 131.88 | 98.27 |
5 | 151.57 | 169.50 | 146.72 | 174.52 | 186.51 | 132.30 |
6 | 188.85 | 189.35 | 215.77 | 221.08 | 237.76 | |
AAD | 5.97 | 15.09 | 17.91 | 27.32 | ||
RRMSD | 6.71% | 13.11% | 15.25% | 23.20% |
n | ROH/nm | RO…H/nm | ||||
---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
7 | 0.0953 | 0.0951 | 0.0972 | 0.1881 | 0.1874 | 0.1803 |
8 | 0.0953 | 0.0951 | 0.0971 | 0.1877 | 0.1867 | 0.1830 |
9 | 0.0953 | 0.0951 | 0.0971 | 0.1879 | 0.1868 | 0.1840 |
10 | 0.0953 | 0.0951 | 0.0970 | 0.1882 | 0.1873 | 0.1866 |
11 | 0.0953 | 0.0946 | 0.0970 | 0.1878 | 0.1878 | 0.1882 |
12 | 0.0953 | 0.0947 | 0.0966 | 0.1881 | 0.1888 | |
AAD | 0.0004 | 0.0017 | 0.0007 | 0.0037 | ||
RRMSD | 0.43% | 1.80% | 0.43% | 2.39% | ||
n | RO…O/nm | ∠O1—H1—O2/(°) | ||||
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
7 | 0.2832 | 0.2824 | 0.2773 | 175.54 | 178.39 | 176.43 |
8 | 0.2828 | 0.2817 | 0.2799 | 174.55 | 177.89 | 175.08 |
9 | 0.2830 | 0.2818 | 0.2809 | 174.55 | 177.69 | 175.11 |
10 | 0.2832 | 0.2823 | 0.2834 | 175.07 | 177.45 | 174.95 |
11 | 0.2829 | 0.2824 | 0.2849 | 175.14 | 178.05 | 174.24 |
12 | 0.2831 | 0.2834 | 175.24 | 177.51 | ||
AAD | 0.0008 | 0.0026 | 2.81 | 0.6 | ||
RRMSD | 0.30% | 1.14% | 1.62% | 0.38% |
Table 5 ROH, RO…H, RO…O and ∠O1—H1—O2 of cyclic (CH3OH)n(n=7—12)
n | ROH/nm | RO…H/nm | ||||
---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
7 | 0.0953 | 0.0951 | 0.0972 | 0.1881 | 0.1874 | 0.1803 |
8 | 0.0953 | 0.0951 | 0.0971 | 0.1877 | 0.1867 | 0.1830 |
9 | 0.0953 | 0.0951 | 0.0971 | 0.1879 | 0.1868 | 0.1840 |
10 | 0.0953 | 0.0951 | 0.0970 | 0.1882 | 0.1873 | 0.1866 |
11 | 0.0953 | 0.0946 | 0.0970 | 0.1878 | 0.1878 | 0.1882 |
12 | 0.0953 | 0.0947 | 0.0966 | 0.1881 | 0.1888 | |
AAD | 0.0004 | 0.0017 | 0.0007 | 0.0037 | ||
RRMSD | 0.43% | 1.80% | 0.43% | 2.39% | ||
n | RO…O/nm | ∠O1—H1—O2/(°) | ||||
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
7 | 0.2832 | 0.2824 | 0.2773 | 175.54 | 178.39 | 176.43 |
8 | 0.2828 | 0.2817 | 0.2799 | 174.55 | 177.89 | 175.08 |
9 | 0.2830 | 0.2818 | 0.2809 | 174.55 | 177.69 | 175.11 |
10 | 0.2832 | 0.2823 | 0.2834 | 175.07 | 177.45 | 174.95 |
11 | 0.2829 | 0.2824 | 0.2849 | 175.14 | 178.05 | 174.24 |
12 | 0.2831 | 0.2834 | 175.24 | 177.51 | ||
AAD | 0.0008 | 0.0026 | 2.81 | 0.6 | ||
RRMSD | 0.30% | 1.14% | 1.62% | 0.38% |
n | Δ | n | Δ | ||||
---|---|---|---|---|---|---|---|
QMb | ABEEMσπ/MM | OPLS/AAc | QMb | ABEEMσπ/MM | OPLS/AAc | ||
7 | 220.04 | 222.92 | 295.11 | 11 | 353.63 | 328.97 | 672.65 |
8 | 252.85 | 241.31 | 378.54 | 12 | 390.16 | 373.98 | |
9 | 283.95 | 266.22 | 473.34 | AAD | 14.26 | 192.16 | |
10 | 323.20 | 310.62 | 574.83 | RRMSD | 5.08% | 72.55% |
Table 6 ΔEn of cyclic (CH3OH)n(n=7—12)
n | Δ | n | Δ | ||||
---|---|---|---|---|---|---|---|
QMb | ABEEMσπ/MM | OPLS/AAc | QMb | ABEEMσπ/MM | OPLS/AAc | ||
7 | 220.04 | 222.92 | 295.11 | 11 | 353.63 | 328.97 | 672.65 |
8 | 252.85 | 241.31 | 378.54 | 12 | 390.16 | 373.98 | |
9 | 283.95 | 266.22 | 473.34 | AAD | 14.26 | 192.16 | |
10 | 323.20 | 310.62 | 574.83 | RRMSD | 5.08% | 72.55% |
n | y=Ax+Ba | R | S | Umax | qO/a.u. | |
---|---|---|---|---|---|---|
ab initio | ABEEM | |||||
7 | y=1.0923x-2.7971×10-6 | 0.9933 | 0.0233 | 0.0431 | -0.3590 | -0.3675 |
8 | y=1.0867x-8.7182×10-6 | 0.9937 | 0.0226 | 0.0386 | -0.3595 | -0.3666 |
9 | y=1.0829x-1.3304×10-6 | 0.9936 | 0.0225 | 0.0434 | -0.3594 | -0.3654 |
10 | y=1.0837x-1.7028×10-6 | 0.9939 | 0.0222 | 0.0422 | -0.3593 | -0.3664 |
11 | y=1.0791x-6.1424×10-6 | 0.9940 | 0.0219 | 0.0445 | -0.3596 | -0.3653 |
12 | y=1.0796x-1.4995×10-8 | 0.9936 | 0.0225 | 0.0441 | -0.3593 | -0.3645 |
AAD | 0.0066 |
Table 7 Comparison of charge distributions for cyclic (CH3OH)n(n=7—12)*
n | y=Ax+Ba | R | S | Umax | qO/a.u. | |
---|---|---|---|---|---|---|
ab initio | ABEEM | |||||
7 | y=1.0923x-2.7971×10-6 | 0.9933 | 0.0233 | 0.0431 | -0.3590 | -0.3675 |
8 | y=1.0867x-8.7182×10-6 | 0.9937 | 0.0226 | 0.0386 | -0.3595 | -0.3666 |
9 | y=1.0829x-1.3304×10-6 | 0.9936 | 0.0225 | 0.0434 | -0.3594 | -0.3654 |
10 | y=1.0837x-1.7028×10-6 | 0.9939 | 0.0222 | 0.0422 | -0.3593 | -0.3664 |
11 | y=1.0791x-6.1424×10-6 | 0.9940 | 0.0219 | 0.0445 | -0.3596 | -0.3653 |
12 | y=1.0796x-1.4995×10-8 | 0.9936 | 0.0225 | 0.0441 | -0.3593 | -0.3645 |
AAD | 0.0066 |
n | RM…O/nm | ∠M—O1—C1/(°) | ||||
---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
3 | 0.2310 | 0.2334 | 0.2365 | 128.43 | 127.19 | 100.17 |
4 | 0.2346 | 0.2374 | 0.2398 | 125.33 | 123.65 | 100.65 |
5 | 0.2342 | 0.2377 | 0.2397 | 129.03 | 126.66 | 100.37 |
6 | 0.2338 | 0.2346 | 0.2402 | 134.96 | 134.34 | 106.25 |
AAD | 0.0024 | 0.0057 | 1.48 | 27.58 | ||
RRMSD | 1.10% | 2.43% | 1.24% | 21.34% | ||
n | ∠O1—M—O2/(°) | Δ | ||||
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
3 | 119.87 | 119.88 | 119.99 | 250.59 | 226.68 | 520.79 |
4 | 104.82 | 105.00 | 109.47 | 309.99 | 297.16 | 602.51 |
5 | 98.97 | 98.81 | 110.66 | 367.76 | 378.08 | 651.70 |
6 | 93.81 | 93.79 | 110.64 | 423.10 | 457.84 | 686.82 |
AAD | 0.09 | 8.32 | 20.45 | 277.60 | ||
RRMSD | 0.12% | 10.02% | 6.58% | 80.78% |
Table 8 RM…O, ∠M—O1—C1, ∠O1—M—O2 and ΔEn of [Na(CH3OH)n]+(n=3—6)
n | RM…O/nm | ∠M—O1—C1/(°) | ||||
---|---|---|---|---|---|---|
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
3 | 0.2310 | 0.2334 | 0.2365 | 128.43 | 127.19 | 100.17 |
4 | 0.2346 | 0.2374 | 0.2398 | 125.33 | 123.65 | 100.65 |
5 | 0.2342 | 0.2377 | 0.2397 | 129.03 | 126.66 | 100.37 |
6 | 0.2338 | 0.2346 | 0.2402 | 134.96 | 134.34 | 106.25 |
AAD | 0.0024 | 0.0057 | 1.48 | 27.58 | ||
RRMSD | 1.10% | 2.43% | 1.24% | 21.34% | ||
n | ∠O1—M—O2/(°) | Δ | ||||
QMa | ABEEMσπ/MM | OPLS/AAb | QMa | ABEEMσπ/MM | OPLS/AAb | |
3 | 119.87 | 119.88 | 119.99 | 250.59 | 226.68 | 520.79 |
4 | 104.82 | 105.00 | 109.47 | 309.99 | 297.16 | 602.51 |
5 | 98.97 | 98.81 | 110.66 | 367.76 | 378.08 | 651.70 |
6 | 93.81 | 93.79 | 110.64 | 423.10 | 457.84 | 686.82 |
AAD | 0.09 | 8.32 | 20.45 | 277.60 | ||
RRMSD | 0.12% | 10.02% | 6.58% | 80.78% |
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